cyclo(1,10)EIYDPGDDIK

ID: ALA499996

Chembl Id: CHEMBL499996

PubChem CID: 44571079

Max Phase: Preclinical

Molecular Formula: C51H75N11O19

Molecular Weight: 1146.22

Molecule Type: Protein

Names and Identifiers

Canonical SMILES:  CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](CC(=O)O)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC1=O

Standard InChI:  InChI=1S/C51H75N11O19/c1-5-25(3)41-49(79)56-29(10-7-8-18-52)43(73)55-30(16-17-37(65)66)44(74)60-42(26(4)6-2)50(80)58-31(20-27-12-14-28(63)15-13-27)45(75)59-34(23-40(71)72)51(81)62-19-9-11-35(62)48(78)53-24-36(64)54-32(21-38(67)68)46(76)57-33(22-39(69)70)47(77)61-41/h12-15,25-26,29-35,41-42,63H,5-11,16-24,52H2,1-4H3,(H,53,78)(H,54,64)(H,55,73)(H,56,79)(H,57,76)(H,58,80)(H,59,75)(H,60,74)(H,61,77)(H,65,66)(H,67,68)(H,69,70)(H,71,72)/t25-,26-,29-,30-,31-,32+,33-,34-,35-,41-,42-/m0/s1

Standard InChI Key:  JDTPYTFDRAQKHK-ZHDLRRBESA-N

Alternative Forms

1. Parent:

   

   ALA499996

   cyclo(1,10)EIYDPGDDIK

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Protein

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 1146.22

Molecular Weight (Monoisotopic): 1145.5241

AlogP:

#Rotatable Bonds:

Polar Surface Area:

Molecular Species:

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

Aromatic Rings:

Heavy Atoms:

QED Weighted:

Np Likeness Score:

References

1. Giddu S, Subramanian V, Yoon HS, Satyanarayanajois SD..  (2009)  Design of beta-hairpin peptides for modulation of cell adhesion by beta-turn constraint.,  52  (3): [PMID:19123855] [10.1021/jm8008212]

Source

Source(1):

• Scientific Literature